(3R,4R)-4-(hydroxymethyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-ol

• ChemBase ID: 605554
• Molecular Formular: C16H25NO4
• Molecular Mass: 295.374
• Monoisotopic Mass: 295.17835829
• SMILES: N1(C[C@@H]([C@H](CC1)CO)O)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CC[C@@H]([C@H](C1)O)CO
• InChI: InChI=1S/C16H25NO4/c1-20-11-14-7-12(3-4-16(14)21-2)8-17-6-5-13(10-18)15(19)9-17/h3-4,7,13,15,18-19H,5-6,8-11H2,1-2H3/t13-,15+/m1/s1
• InChIKey: WBDSZCLGGLTSEK-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(hydroxymethyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(hydroxymethyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(hydroxymethyl)-1-[4-methoxy-3-(methoxymethyl)benzyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451214
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.002677
• LogD (pH = 7.4): -0.2508393
• Log P: 0.3780615
• Molar Refractivity: 82.436 cm^3
• Polarizability: 32.143845 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.2
• LOG S: -0.52
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 6